N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide

C31H41N5O6S — CID 25008370

About N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide

N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide (PubChem CID 25008370) has the molecular formula C31H41N5O6S and a molecular weight of 611.77 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
• PubChem CID: 25008370
• Molecular Formula: C31H41N5O6S
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.28
• IUPAC Name: N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
• SMILES: COCCN1CCN(c2nc(-c3ccc(C(=O)N[C@H](C(=O)N4C[C@H](O)[C@@H]5OCC(=O)[C@H]54)C4CCCCC4)cc3)cs2)CC1
• InChI: InChI=1S/C31H41N5O6S/c1-41-16-15-34-11-13-35(14-12-34)31-32-23(19-43-31)20-7-9-22(10-8-20)29(39)33-26(21-5-3-2-4-6-21)30(40)36-17-24(37)28-27(36)25(38)18-42-28/h7-10,19,21,24,26-28,37H,2-6,11-18H2,1H3,(H,33,39)/t24-,26-,27+,28-/m0/s1
• InChIKey: ACJQYGWAVQFCSU-WOHWVRMTSA-N
• XLogP: 1.80
• TPSA: 124.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide (CID 25008370) is N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide is COCCN1CCN(c2nc(-c3ccc(C(=O)N[C@H](C(=O)N4C[C@H](O)[C@@H]5OCC(=O)[C@H]54)C4CCCCC4)cc3)cs2)CC1.

What is the InChIKey of N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide?

The InChIKey is ACJQYGWAVQFCSU-WOHWVRMTSA-N. The full InChI is InChI=1S/C31H41N5O6S/c1-41-16-15-34-11-13-35(14-12-34)31-32-23(19-43-31)20-7-9-22(10-8-20)29(39)33-26(21-5-3-2-4-6-21)30(40)36-17-24(37)28-27(36)25(38)18-42-28/h7-10,19,21,24,26-28,37H,2-6,11-18H2,1H3,(H,33,39)/t24-,26-,27+,28-/m0/s1.

What are the key properties of N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide?

N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 611.77 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 25008370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).